Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885254

Structure

InChI Key QBMOPULUXAKJTR-UHFFFAOYSA-N
Smiles O=C(OCC)C1C(=CC(=O)CC1C(C)C)C
InChI
InChI=1/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O3
Molecular Weight 224.14
AlogP 2.36
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 24079-95-6
NORMAN SUSDAT
PubChem 91120